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SCOPE OF COMPUTATIONAL FLUID DYNAMICS IN THE PROCESS INDUSTRY

S. J. CHOPRA & D. K. R. NAMBIAR Engineers India Limited, 1, Bhikaiji Cama Place, New Delhi 110 066, India. ABSTRACT Computational fluid dynamics has emerged as an important design and analysis tool within the chemical process industry. An overview is provided of the more important application areas. Some of the problems specific to the process industry are also discussed. 1. Introduction The chemical process industry has been enthusiastically embracing new concepts and tools in its pursuit of the twin objectives of cost minimization and compliance with ever more stringent environmental regulations. Advanced process control, process integration, HAZOP studies, are some strategies that work at the level of the entire plant - these are thus global in scope. At the level of the individual unit, a firm understanding of the flow and transport processes forms the basis for chalking out improvement strategies. However, the highly non-linear character of the partial differential equations that govern the behaviour of fluid flow precludes analytical solutions in all but the simplest of flow situations. The advent of high speed digital computers and advances in numerical algorithm development have circumvented this limitation through application of computational techniques to the solution of problems in fluid dynamics. This constitutes the domain of computational fluid dynamics (CFD) which may be formally defined as the analysis of systems involving fluid flow, heat transfer and associated phenomena such as chemical reactions by means of computer-based simulation. In computational fluid dynamics, the process engineer has one of the most effective tools facilitating detailed examination of fluid flow in process equipment. Computational fluid dynamics has today matured as a technology. Initially developed and nurtured by the aerospace industry, CFD now finds application in a broad spectrum of industries ranging from the more traditional automotive and electronic industries to exciting new developments in the

biomedical and food industries. Over the last decade CFD has evolved to the point where commercial CFD codes have been developed and introduced into the market place. There has been a substantial increase in the range of thermofluids phenomena which can be modelled with commercial CFD codes: non-Newtonian fluids; chemical reaction, including combustion; multiphase (gas/liquid/solid) flows with phase transformation; free surface flows; thermal radiation in transparent and participating media; fluid/solid interactions (thermal, structural) the list is long and continues to grow [1] . Most CFD codes permit additional problem-specific physics to be modelled through user subroutines. Software vendors have concentrated on making commercial programs faster, and easier to use. Developments like parallelization of the software, automating the mesh generation process and integration with CAD packages have eliminated many of CFD's technical obstacles. However the chemical process industry still challenges CFD practitioners, since the complex physics behind multiphase and viscoelastic flow and reactive chemistry make these cases tougher to model. Nevertheless, the burgeoning literature on CFD is testimony to the fact that the technology has been significantly impacting design practices throughout the process industry. The design of process equipment, in particular, has been based on methods which can be regarded as semi-empirical at best and rules of thumb at worst. There is a clear lack of definitive design methodologies capable of facilitating reliable units and in practice what a design engineer uses is a set of correlations which, at best, have limited applicability. Validation of the design has for many years been based on one single tool - experimental tests. Experimental tests suffer from two basic problems: They usually involve some kind of scaling because industrial plant equipment tends to be very big and involves combinations of high flows, high pressure and high temperatures. Construction and tuning of bench scale equipment are normally very time consuming and thereby quite expensive. A significant contribution has been made by CFD in the validation of the design of process equipment that involves fluid mechanical phenomena. In what follows, a kaleidoscope of application instances drawn from the process industry is presented. 2. CFD and process modeling There are two main tasks in the process industries with which engineers are ultimately concerned: the operation of existing plants and the design of new or modified plants. In the area of operations both control and optimization of performance stand out as two of the main functions of 2

engineers. Both design and operation can be facilitated by simulation of the process and its parts. The first step towards understanding the factors which influence the performance of the process is to employ a conceptual representation of the process this step is called model building. Three types of models and their combinations are employed viz. transport phenomena models, population balance models and empirical models. The transport phenomena models are no more than mathematical statements expressing the balance of mass, momentum and energy. The relevant governing equations exhibit a common structure it is this feature that has been exploited in CFD by developing a general procedure for their numerical solution. Much of the generality of CFD derives from this ability of a CFD code to function as a general purpose solver for systems of partial differential equations that can be expressed in a form similar to that of the basic conservation equations. 3. CFD in the process industry The published work on applications of CFD within the process industry can be grouped into broad classes as outlined below. 3.1 Particle-tracking based studies The particle tracking options provided by commercial CFD codes have proved very useful in the analysis of the performance of mist eliminators and cyclone separators. Mist eliminators or demisters are widely employed in the process industry for the removal of droplets from a gas stream due to their advantages of cost effectiveness and space saving. Assuming that the presence of droplets does not affect the fluid flow (low concentration of droplets) the simulation of gas-droplet flow through a demister consists of the calculation of a singlephase turbulent flow and the subsequent calculation of droplet motion. The prediction of collector efficiencies are dependent on the choice of the turbulence model. A low Reynolds number k- model has been found to give better agreement with experimental results [2] . In the cement production process, the preheating of raw meal is of great economical significance. The surplus heat from the calcining and sintering process is extensively used for raw-meal pre-heating. Cyclone pre-heaters are preferred for this process. Krupp Polysius (Beckum, Germany) used CFD to model meal collection in a preheater cyclone, to maximize collection efficiency while minimizing pressure drop and total energy consumption [3] . The CFD study indicated that higher collection efficiencies could be realized by optimizing the inlet 3

geometry, the diameter of the dip pipe and the slope of the roof. Radically new cyclone designs that employ a sloping roof and an eccentric vortex finder have emerged as a consequence.

3.2 Mixing studies Fluid mixing plays a critical role in the success or failure of many industrial processes. Frequently observed effects of poor mixing include undesirably wide particle size distributions from crystallizations, overproduction of impurities from competing chemical reactions, and premature cell death in bioreactors. It is of considerable economic importance to be able to specify the equipment required to carry out a given mixing task, without introducing wasteful safety factors. Examples of the use of CFD for mixing related studies are too numerous to be comprehensively listed here. A few random selections are offered. Hoffman [4] has analyzed the mixing of a short stop inhibitor into a large storage tank containing a monomer. The concern was whether the inhibitor could be mixed quickly enough to stop a violent runaway polymerization reaction with the existing equipment. The tank has two opposed jets issuing from eductors driven by a pumparound loop. The CFD analysis showed that the tank design provided good mixing. The critical concentration of 10ppm inhibitor was achieved everywhere in the tank in less than 18 minutes, which was judged to be sufficiently fast. Thus no tank modifications are required as might have been suggested by a cursory examination of gross parameters like mean turnaround time and inhibitor solution pumping rate. Ranade [5] has modelled the mixing in a cylindrical vessel agitated by jets entering through the cylinder wall. After validation with the published experimental data for different jet configurations, the CFD model was used to examine the potential of spatially periodic flows (alternating jets) for enhancing the mixing. The effect of the frequency and sequence of the jets (mixing protocol) on mixing enhancement could be rapidly investigated. 3.3 CFD based reaction engineering One of the heartening aspects of recent developments in computational fluid dynamics has been the advent of what might be called CFD aided reaction engineering. The plug flow and completely well-mixed assumptions that have served as the workhorses of classical reaction engineering are giving way to a more realistic description of the flow field as provided by a CFD model. 4

Bakker and van den Akker [6] have used this approach to predict the yield of a reactor operated under turbulent flow conditions with a Newtonian fluid in which reagents and products have been dissolved. The turbulent flow field resolution by the CFD code was supplemented by a one dimensional micromixing model in the analysis. Berardinis [7] has elaborated on the important role being played by CFD for a better understanding of the fluid mechanics involved in the manufacture of silicon wafers used in chip making. Chip growth involves some of the most complex dynamic processes devised by man. Models must account not only for gas flows and temperature gradients, but also chemical reactions on the wafer surface and radiation heat transfer from the high-intensity lamps used to heat the wafers. Some assumptions that are widely used in commercial codes do not hold in semi-conductor manufacturing. Most gas flow models, for example, ignore diffusion. Diffusion is however the dominant gas flow mechanism near object boundaries such as wafer surfaces at the low pressures employed in chipmaking. Also, the no-slip boundary condition that is routinely employed in fluid mechanics results in inaccurate predictions as fluids slip on object walls at very low pressures. Then again, while a four or five step chemistry model suffices in most applications, semiconductor applications may require up to 40 or 50-step models. The use of high intensity lamps to heat wafers necessitates radiation modelling. Here, models must not only account for radiative sources but also the wave-length dependent behavior of various components in the reactor. Read et al. [8] have found CFD useful for studying the autoclave reactor used in LDPE production. Characteristics of the autoclave operation include short residence times and short initiator half-lives so that mixing times are comparable to reaction times. The common model approximation of a perfectly stirred reactor is not usually warranted for normal operating conditions. Compartmental models which divide the reactors into different parts corresponding to the mixing in that part are widely employed. The idea is that the whole reactor can be modelled as a combination of "ideal" reactors with exchange of mass and energy between each of these ideal reactors. CFD can provide the basic understanding of the mixing phenomena in autoclave reactors necessary to build good compartmental models. These are necessary from the point of view of process control since CFD has not yet advanced to the point where it can be used for real time control - the authors have indicated a CPU time of approximately 1 week to get nonisothermal steady state results in the full 3D simulation of an LDPE autoclave reactor on a HP-9000/715 workstation. Warnecke et al. [9] have considered the optimization of a tube reactor that is installed for the production of propylene chlorohydrin (C3H6Cl2O), a precursor in the commercial production of 5

propylene oxide. The feed to the reactor is a mixture of gaseous chlorine, gaseous propylene, inert gas and dispersed water. During the course of the reaction, chlorine and propylene are absorbed simultaneously from gas phase into water, where reaction takes place. The reaction scheme consists of several equilibrium, consecutive and parallel reactions of different order. With ongoing absorption of propylene and chlorine, the volume fraction of total gas diminishes noticeably, hence the flow regime changes. The reactor geometry and the high absorption rates cause pronounced velocity and pressure gradients along the reactor. Due to the fast chemical reaction in the liquid phase, the rate determining step is gas/liquid mass transfer. A three dimensional model has been developed on the basis of CFD in which full compressibility of the continuous gas phase, chemical reactions in the liquid phase and interface mass transfer of chemical species are modelled by appended Fortran routines. The simulation results have suggested modifications to the reactor geometry that increase the hydraulic capacity and thus the production rate, as well as ways to reduce the by-product yield. 3.4 Fired heaters and combustion Combustion modelling provides one of the sternest tests of a CFD code since it incorporates almost all complexities of physics that can be thought of. Even today there is a lack of adequate models for physical phenomena of interest to the process engineer such as coking in tubes that limits the runtime of industrial fired heaters. CFD studies have concentrated on predicting NOx levels and in evaluating improved low NOx burner designs. ABB Lummus Global Inc. has used CFD very successfully [10] to improve heater design and operating reliability through analyzing the various components such as the convection section, radiant coil and transfer line exchanger design. Nouwen et al. [11] have reported using CFD to analyze several design scenarios for an ethylene cracking furnace. The CFD code was coupled to an in-house reaction kinetic model representing over 3500 radical and molecular reactions. The alternatives studied included 1) singleradiant box design versus double-box design 2) flue gas flow entering a reduced convection section and 3) separate cracking of various feeds in one firebox. 3.5 Troubleshooting and efficiency improvement studies It is in troubleshooting applications that CFD has found its niche within the process industry. At the scale of operation of a process plant the cost of a shutdown is prohibitive and even marginal improvements in the performance of a piece of equipment translates to huge cost savings. King et al. 6

[12] cite the case of a non-uniform gas flow through the collection plates of an electrostatic precipitator forcing a power plant to function at less than the rated capacity. The authors estimate that with new inlet and exit perforated plates designed on the basis of a CFD simulation, the pay-back for an investment of GBP 205000 would be 7 days. Monsanto [13] used CFD to analyze a spray drier whose spinning disk had been converted to nozzle atomization. The spray tower had no swirl to the hot air that was used for drying as a result of which most of the droplets were going straight down the center of the tower and out through the outlet without contacting the gas. As a result, the outlet duct would plug up regularly. The company used CFD to calculate the amount of swirl that had to be imparted to increase the droplets' residence time without having them hit the wall. Engineers at Haldor Topsoe, have been using CFD in the design of reformers used to make synthesis gas for ammonia and methanol plants. In one instance [14] CFD led them to redesign a reformer burner. The burner consisted of a central cone and two annular channels with oxidant and process gas respectively. The two streams met with velocities around 100m/s, since very intense initial mixing was needed to prevent soot formation. Industry had experienced problems with this burner in the form of mechanical wear of the central cone, and the CFD simulations traced this to the back-flow of relatively hot combustion products towards the burner's central cone. 3.6 Risk quantification CFD is often used as a predictive tool for quantification of work place and process related hazards. Applications include fire detection in coal mines and natural gas releases from pressurized pipelines. Such studies assist in effective siting of fire detection equipment. Plant operators and managers can also use computational fluid dynamics as a training tool to analyse the consequences of alternative operating conditions or design changes and thereby provide appropriate and reliable recommendations. 3.7 Retrofits and revamps As gas production increases in a typical oil and gas processing application, the gas capacity of the gas/liquid separators is eventually breached. At this point, reentrainment of separated liquids begins. Revamped internals become necessary to cater to the added gas capacity. The new internals use the existing shell, but are capable of higher capacity than the previous designs. 7

The engineering of separator internals is continually evolving into designs of higher capacity and efficiency. These improvements lead to smaller shell diameters. Therefore, yesterday's capacity limitations based upon shell diameters are usually understated. Often, a separator of older design can accommodate new high-capacity internals, thus increasing the separator's capacity by as much as 50% or more. After determining the preliminary retrofit design, CFD analysis can be used to check how the gas and liquid flows are affected throughout the vessel by the revised internal design [15] . 3.8 Novel ideas Centrifugal membrane and density separation is a novel technology proposed for the treatment of industrial process streams and waste waters. This membrane separation process benefits from the inherent energy recovery of the centrifugal reverse osmosis process and from the favourable effects of centrifugal and Coriolis acceleration in alleviating concentration polarization and membrane fouling. Pharoah et al. [16] have presented a CFD model applicable to membrane separation processes using a commercial CFD code. Meier et al. [17] have employed CFD in the design and optimization of a novel high temperature solar chemical reactor . The reaction considered is the thermal reduction of metal oxides, as part of a two-step water splitting cycle for hydrogen production. The solar reactor uses a flow of metal oxides particles under concentrated solar radiation, that serve simultaneously as energy absorbers and chemical reactants. CFD simulations offers the possibility to calculate velocity, temperature and pressure fields, and also particle trajectories, which cannot be measured under the severe flux radiation (above 3000 kW/m2) and high temperature (above 1500 K) environment of solar furnace experiments. CFD has been used here to simulate the fluid flow and heat transfer in the particle cloud reactor. A validation of the CFD results is sought by comparison with experimental results under cold flow conditions. The authors anticipate that the CFD model will serve as a design tool for scaling up the proposed reactor to higher solar power levels. 4. Future directions The diffusion of CFD as a technology into the mainstream of process engineering has proved to be very rapid. Nevertheless, there remain issues and problems that will have to be addressed in the longer run. 8

There is firstly, an acute shortage of sufficiently trained users to man the CFD stations. A sound knowledge of fluid dynamics and an understanding of the numerical algorithms on which the physical phenomena are modeled are vital for the intelligent evaluation of the data from CFD codes and to recognize erroneous results when they occur. The verification of CFD solutions can be a difficult task. In some cases, verification may not be possible. Routine precautions include testing the solution obtained for mesh independence, checking that the turbulence model being used is appropriate (for example, the k- model in its original form is known to be unable to predict correctly the behavior of a turbulent free jet) and to examine the sensitivity of the solution to changes in the boundary conditions. Often, CFD will have been chosen because no method exists to make predictions within a given geometry. However, validated methods (empirical correlations or theoretical relationships) may exist for similar, simpler situations. In such cases, a CFD model may be set up to model the simpler situation and be compared with the validated models. CFD can then be used to extrapolate to the more complex situation. There also remain the vexing issues of achieving reasonable run times for the simulation of industry-scale problems. The availability of similar examples as a starting point for model development can accelerate development considerably. Effort can also be saved by seeking add-on or in-built subroutines which model specific phenomena. Some of the other grievances aired by the process industry in regard of the use of commercial CFD codes have been summarized by Staab [18] in a planning document issued by the International Flame Research Federation (IFRF). Easier grid generation, improved code robustness, increased availability of combustion and emissions sub-models, better multi-phase flow modelling capabilities these are some of the issues that software houses must address. Such steps are necessary to dispel fears that CFD has become very complex, perhaps too complex. References [1] Gosman ,AD Trans IChemE 76, Part A, 153-161(1998). [2] Wang ,Y & James ,PW Trans IChemE, Part A, 76, 980-985 (1998). [3] Gottschlich ,M , Kupper ,D & Zurhove ,FJ International Cement Review, December 1993, 53-59 (1993). [4] Hoffman ,P AIChE Symp. Series No. 286, 88, 77-82 (1994). [5] Ranade ,VV Chem. Eng. Sci. 51, 2637-2642 (1996). [6] Bakker ,RA & van den Akker ,HEA Chem. Eng. Sci. 51, pp 2643-2648 (1996). 9

[7] Berardinis ,LA Machine Design 65, No. 1, 54-58 (1996). [8] Read ,NK , Zhang ,SX & Ray ,HW AIChE J., 39, 104-117 (1997). [9] Warnecke HJ, Schafer M, Pruss J and Weidenbach M Chem. Eng. Sci. 54, 2513-2519 (1999). [10] Sundaram ,KM & Albano ,JV Hydrocarbon Processing, 76, No. 7, 79-84 (1997). [11] Nouwen ,W , Dupon ,E , Barendregt ,S & Waterreus ,F Oil & Gas Journal, 96, No. 12, 52-55 (1998). [12] King ,CF , Ettema ,RJ & Paul ,JC Int. Conf. on Opportunities and Advances in International Power Generation, University of Durham, March 18-20, 1996, pp 186-193. [13] Oakley ,DE Drying Technology 12 (1&2), 217-233 (1994). [14] Holm-Christensen ,O & Stahl ,H Proc. IIChE Golden Jubilee Congress, IIT Delhi, India, Dec. 14-18, 1997, pp 665-672. [15] Fewel ,KJ & Kean ,JA Oil and Gas Journal, 90, No. 27, 76-80 (1992). [16] Pharoah ,JG , Djilali ,N , Vickers ,GW & Wild PM Proc. 6th Annual Conference of the CFD Society of Canada, Quebec City, Quebec, June 7-9, 1998, pp V11-V16. [17] Meier ,A , Ganz ,J & Steinfeld ,A Chem. Eng. Sci. 51, 3181-3186 (1996). [18] Staab P, Summary of the 12th TOTEM-Meeting of the IFRF, IFRF Doc No D121/y/1, January 1999.

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